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Thermodynamic Modeling (Popularity:  )
http://gbelov.tripod.com
About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics.
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CHEMKIN Collection Software (Popularity: )
http://www.chemkin.com/
Simulates complex chemical kinetics in reacting flow.
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ADF (Popularity: )
http://www.scm.com
ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
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MOLCAS (Popularity: )
http://www.teokem.lu.se/molcas/
Program for an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and ...
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MOMix and ALP-Vibro (Popularity: )
http://www.chem.yorku.ca/grad/SG/momix.htm
Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.
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Jaguar (Popularity: )
http://www.schrodinger.com/Products/jaguar.html
A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated ...
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WebMO (Popularity: )
http://www.webmo.net/
Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.
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Zeta Potential (Popularity: )
http://zeta-potential.sourceforge.net/
Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.
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Gamess (Popularity: )
http://www.msg.ameslab.gov/GAMESS/GAMESS.html
An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is ...
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ArgusLab (Popularity: )
http://www.planaria-software.com/
A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics.
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YAeHMOP (Popularity: )
http://yaehmop.sourceforge.net/
"Yet Another extended Huckel Molecular Orbital Package". Performs calculations and visualization for both molecular and extended materials in 1, 2, ...
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CONFLEX2000 (Popularity: )
http://www.conflex.us/
Commercial conformational searching and analysis tools for Linux, Mac OS X, and Windows. Compatible w/CAChe, ChemOffice, and Amber. Screen shots, ...
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CRYSTAL Home Page (Popularity: )
http://www.crystal.unito.it/
Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, ...
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Extensible Computational Chemistry Environment (Popularity: )
http://ecce.emsl.pnl.gov/
Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational ...
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GaussSum (Popularity: )
http://gausssum.sourceforge.net/
Collection of Python scripts which parse the output of Gaussian or GAMESS calculations to extract information such as the progress ...
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CHEAQS (Popularity: )
http://home.tiscali.nl/cheaqs
Free windows program for calculating chemical equilibria in aquatic systems. CHEAQS solves speciation problems and includes a customizable database of ...
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Zori (Popularity: )
http://zori.aspuru.com
Open source quantum chemistry program for atoms and molecules using the quantum Monte Carlo method.
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Environment-Dependent Interatomic Potential (EDIP) (Popularity: )
http://www-math.mit.edu/~bazant/EDIP/
Codes in C and Fortran by Martin Z. Bazant to model interatomic forces in covalent solids and liquids which incorporates ...
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AOMix (Popularity: )
http://www.sg-chem.net/
A program for molecular orbital analysis. It calculates the MO compositions of the constituent chemical fragments from the output files ...
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WinMopac (Popularity: )
http://www.psu.ru/science/soft/winmopac/index_e.html
Free graphical version of MOPAC 7 for windows, with an integrated molecular viewer (RasWin). Used for semiempirical molecular orbital calculations ...
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